CID 13490978

5h-(1)benzopyrano(2,3-d)pyrimidine, 2-(4-methylphenyl)-4-((3-(4-morpholinyl)propyl)thio)-

Structural Information

Molecular Formula
C25H27N3O2S
SMILES
CC1=CC=C(C=C1)C2=NC3=C(CC4=CC=CC=C4O3)C(=N2)SCCCN5CCOCC5
InChI
InChI=1S/C25H27N3O2S/c1-18-7-9-19(10-8-18)23-26-24-21(17-20-5-2-3-6-22(20)30-24)25(27-23)31-16-4-11-28-12-14-29-15-13-28/h2-3,5-10H,4,11-17H2,1H3
InChIKey
PYUGWEHLVLYINJ-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

433.1824 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.18968 204.2
[M+Na]+ 456.17162 221.3
[M+NH4]+ 451.21622 212.8
[M+K]+ 472.14556 209.4
[M-H]- 432.17512 213.8
[M+Na-2H]- 454.15707 211.4
[M]+ 433.18185 210.2
[M]- 433.18295 210.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe